! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
S    1.2734047859  -0.5781434477  -0.0198903323
O    1.9897678523  -1.4154329200   0.9207150892
O    1.4680768757   0.8617574976   0.0120488661
O    2.9332089089   2.6698129061  -2.2006203425
O    1.4035777402   1.3804527075  -3.1830010600
O   -0.4503708469  -3.0231626335   0.0981163708
O   -2.6855248920   2.5684334339   1.8811187836
O   -5.7788075615  -0.5168381050   3.4439747401
N   -0.3742476078  -0.7537870591   0.1892032181
N   -2.2159355413  -1.9277841827   0.9793909808
N   -2.4356227195   0.3484450261   1.4032916198
N   -4.0030873886  -1.2244854033   2.1966568450
C    1.5909131133  -1.1793346255  -1.6807510822
C    3.0202133874  -0.8679866169  -2.0128573866
C    3.4445449369   0.4070089734  -2.4103344073
C    3.9708327824  -1.8648578769  -1.8242802262
C    4.7981202146   0.6454579398  -2.6312595114
C    5.3153484624  -1.6258143822  -2.0621342981
C    5.7293937214  -0.3682253280  -2.4703210664
C    2.4718369385   1.5124894927  -2.6375463858
C   -0.9665500253  -1.9709446760   0.4061092647
C   -2.9074662390  -0.8781105271   1.5476818071
C   -3.1214163226   1.3273142792   1.9856613699
C   -4.6793472896  -0.2386367114   2.7690651417
C   -4.2821504352   1.0920557963   2.7026164727
C    2.0896169563   3.8096552581  -2.3644902320
C   -1.4830641827   2.8226037852   1.1597797098
C   -6.1975654218  -1.8740637993   3.5529823135
H    0.8697700651  -0.7076050910  -2.3438761319
H    1.4069140404  -2.2528222467  -1.6689118751
H    3.6525193754  -2.8454697086  -1.4939899412
H   -0.8933520763   0.0805376598   0.4981047447
H    5.1330748094   1.6250434257  -2.9446144501
H    6.0367304205  -2.4195685006  -1.9206352642
H    6.7762385838  -0.1711546745  -2.6586883178
H   -2.6465660224  -2.8348704307   1.1036829351
H   -4.8379058041   1.8862939657   3.1793754647
H    1.1643341811   3.6979276046  -1.7988504258
H    2.6491813859   4.6538028954  -1.9717597108
H    1.8532391228   3.9901952326  -3.4129170390
H   -1.3334497367   3.8980263150   1.2088239279
H   -0.6252087055   2.3277293057   1.6163010159
H   -1.5695749854   2.5268613353   0.1134451789
H   -7.0945618733  -1.8549866258   4.1665186780
H   -6.4384981929  -2.3018540460   2.5796784632
H   -5.4436777730  -2.4923394170   4.0405901154
*